1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea

C29H30N8O4 — CID 155406382

IUPAC1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)NC2[C@H]3CN(c4ccc(-c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn4)C[C@@H]23)cn1
InChIInChI=1S/C29H30N8O4/c1-29(2,39)16-41-20-8-21(27-18(9-30)11-33-37(27)13-20)17-4-6-24(31-10-17)36-14-22-23(15-36)26(22)35-28(38)34-19-5-7-25(40-3)32-12-19/h4-8,10-13,22-23,26,39H,14-16H2,1-3H3,(H2,34,35,38)/t22-,23+,26?
InChIKeyHTEBXCGWHRJFGI-XZQOPNAISA-N
MW554.61 g/mol
LogP3.08
Rot. Bonds8

About 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea

1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 155406382) has the molecular formula C29H30N8O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID155406382
Molecular FormulaC29H30N8O4
Molecular Weight554.61 g/mol
Exact Mass554.24
IUPAC Name1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)NC2[C@H]3CN(c4ccc(-c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn4)C[C@@H]23)cn1
InChIInChI=1S/C29H30N8O4/c1-29(2,39)16-41-20-8-21(27-18(9-30)11-33-37(27)13-20)17-4-6-24(31-10-17)36-14-22-23(15-36)26(22)35-28(38)34-19-5-7-25(40-3)32-12-19/h4-8,10-13,22-23,26,39H,14-16H2,1-3H3,(H2,34,35,38)/t22-,23+,26?
InChIKeyHTEBXCGWHRJFGI-XZQOPNAISA-N
XLogP3.08
TPSA149.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.61
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea (CID 155406382) is 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea is COc1ccc(NC(=O)NC2[C@H]3CN(c4ccc(-c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn4)C[C@@H]23)cn1.
What is the InChIKey of 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is HTEBXCGWHRJFGI-XZQOPNAISA-N. The full InChI is InChI=1S/C29H30N8O4/c1-29(2,39)16-41-20-8-21(27-18(9-30)11-33-37(27)13-20)17-4-6-24(31-10-17)36-14-22-23(15-36)26(22)35-28(38)34-19-5-7-25(40-3)32-12-19/h4-8,10-13,22-23,26,39H,14-16H2,1-3H3,(H2,34,35,38)/t22-,23+,26?.
What are the key properties of 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea?
1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 554.61 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 155406382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).